Porous-DeepONet:Learning the Solution Operators of Parametric Reactive Transport Equations in Porous Media

Reactive transport equations in porous media are critical in various scientific and engineering disciplines,but solving these equations can be computationally expensive when exploring different scenarios,such as varying porous structures and initial or boundary conditions.The deep operator network(DeepONet)has emerged as a popular deep learning framework for solving parametric partial differential equations.However,applying the DeepONet to porous media presents significant challenges due to its limited capability to extract representative features from intricate structures.To address this issue,we propose the Porous-DeepONet,a simple yet highly effective extension of the DeepONet framework that leverages convolutional neural networks(CNNs)to learn the solution operators of parametric reactive transport equations in porous media.By incorporating CNNs,we can effectively capture the intricate features of porous media,enabling accurate and efficient learning of the solution operators.We demonstrate the effectiveness of the Porous-DeepONet in accurately and rapidly learning the solution operators of parametric reactive transport equations with various boundary conditions,multiple phases,and multiphysical fields through five examples.This approach offers significant computational savings,potentially reducing the computation time by 50–1000 times compared with the finite-element method.Our work may provide a robust alternative for solving parametric reactive transport equations in porous media,paving the way for exploring complex phenomena in porous media.

Insights into kinetics and reaction mechanism of acid-catalyzed transesterification synthesis of diethyl oxalate

The catalytic performance of different acidic catalysts for diethyl oxalate synthesis from the one-step transesterification of dimethyl oxalate and ethanol was evaluated.The effects of different factors(e.g.,acidity,electron accepting capacity,cations type and crystalline water)on the catalytic activity of acidic catalysts were investigated respectively.It was proposed and confirmed that the transesterification reaction catalyzed by a Lewis acid(FeCl3)and a Bronsted acid(H2SO4)follows a first-order kinetic reaction process.In addition,the Lewis acid-catalyzed transesterification processes with different ester structures were used to further explore and understand the speculated reaction mechanism.This work enriches the theoretical understanding of acid-catalyzed transesterification reactions and is of great significance for the development of highly active catalysts for diethyl oxalate synthesis,diminishing the industrial production cost of diethyl oxalate,and developing downstream bulk or high-value-added industrial products.

A Research Note on the Adsorption of CO2 and N2

Experiments were made for the adsorption of CO2 and N2 on typical adsorbents to investigate the effects of porous structure and surface affinity of adsorbents as well as those of adsorption temperature and pressure that might cause the variation of adsorption mechanism. It is shown that polar surface tends to enlarge the adsorption difference between CO2 and N2, and the difference is more sensitive to temperature than the adsorbents with non-polar surface. The adsorbents with non-polar surface are not much sensitive to the effect of water vapor, though the water vapor interferes the separation remarkably. The separation coefficient linearly increases with the micro- pore volume per unit surface area of activated carbons, but no rule is shown on mesoporous silicon materials. The function of adsorption mechanism on the separation is not as much as expected.

Recent progress on equation-oriented optimization of complex chemical processes

Process optimization in equation-oriented(EO)modeling environments favors the gradient-based optimization algorithms by their abilities to provide accurate Jacobian matrices via automatic or symbolic differentiation.However,computational inefficiencies including that in initial-point-finding for Newton type methods have significantly limited its application.Recently,progress has been made in using a pseudo-transient(PT)modeling method to address these difficulties,providing a fresh way forward in EO-based optimization.Nevertheless,research in this area remains open,and challenges need to be addressed.Therefore,understanding the state-of-the-art research on the PT method,its principle,and the strategies in composing effective methodologies using the PT modeling method is necessary for further developing EO-based methods for process optimization.For this purpose,the basic concepts for the PT modeling and the optimization framework based on the PT model are reviewed in this paper.Several typical applications,e.g.,complex distillation processes,cryogenic processes,and optimizations under uncertainty,are presented as well.Finally,we identify several main challenges and give prospects for the development of the PT based optimization methods.

Cascade refrigeration system synthesis based on hybrid simulated annealing and particle swarm optimization algorithm

Cascade refrigeration system(CRS)can meet a wider range of refrigeration temperature requirements and is more energy efficient than single-refrigerant refrigeration system,making it more widely used in low-temperature industry processes.The synthesis of a CRS with simultaneous consideration of heat integration between refrigerant and process streams is challenging but promising for significant cost saving and reduction of carbon emission.This study presented a stochastic optimization method for the synthesis of CRS.An MINLP model was formulated based on the superstructure developed for the CRS,and an optimization framework was proposed,where simulated annealing algorithm was used to evolve the numbers of pressure/temperature levels for all sub-refrigeration systems,and particle swarm optimization algorithm was employed to optimize the continuous variables.The effectiveness of the proposed methodology was verified by a case study of CRS optimization in an ethylene plant with 21.89%the total annual cost saving.

A pseudo transient nonequilibrium method for rigorous simulation of multicomponent separation columns

Nonequilibrium stage model is a significant improvement in multicomponent separation process simulation,but more equations are involved and the solution of the model equations,which relies on an adequate initial guess for convergence of the Newton method,is difficult.In this work,based on the concept of pseudo-transient continuation approach,we proposed a new pseudo-transient(PT)nonequilibrium method.The proposed method decouples the strongly coupled model equations by introducing dynamic equations for material and energy conservation,as well as transition equations.Thus,the steady-state solution of the nonequilibrium stage model can be obtained through a robust and fast integration process,and the initial guess issue in Newton method can be effectively avoided.Two simulation cases were used to demonstrate the advantages and applicability of the proposed PT nonequilibrium method.

Separation and analysis of six fractions in low temperature coal tar by column chromatography

The low temperature coal tar(CT)is taken as the raw material,and the extraction and column chromatography are used for detailed and accurate characterization in this paper.The n-heptane soluble fraction(CT-HS)and insoluble fraction(CT-HI)were obtained by n-heptane Soxhlet extraction.The extraction rate of CT-HS reached 92.79%(mass),which indicated that there are few heavy compounds in it.Further,different solvents(methylbenzene,benzene,ethyl acetate,methylbenzene-ethanol)were used to elute CT-HS by chromatographic column to obtain five fractions(saturates,aromatics,heteroatoms,phenolics and resins,named CT-SA,CT-AR,CT-HE,CT-PH,CT-RE,respectively).The yields of CTSA,CT-AR,CT-HE,CT-PH,CT-RE are 42.12%,10.43%,2.19%,9.50%and 6.63%(mass),respectively.Gas chromatography-mass spectrometry analysis of eluting components show that alkanes are the main components in CT,followed by polycyclic aromatics,and the corresponding fractions are CT-SA and CT-AR,respectively.The relative content of aliphatics in CT-SA is 76.93%,and the relative content of aromatics in CT-AR is 75.05%.This separation technology effectively separates and enriches different components in CT,and the activation energy required for the pyrolysis process of a single eluting fraction is lower than that of CT,which is expected to provide an important reference for the separation,analysis and conversion of complex oil products such as coal-oil co-processing products,coal tar and other complex heavy carbon oil products.

高效填料塔中用柠檬酸/柠檬酸钠溶液进行烟气脱硫的研究

以柠檬酸 柠檬酸钠溶液为缓冲液在高效规整填料塔中进行烟气脱硫。模拟的烟气首先在吸收塔中用柠檬酸钠溶液脱硫 ,然后富液在解吸塔中释放出SO2 ,再生的缓冲液返回吸收塔循环使用。研究了影响吸收及解吸效率的各种重要参数 ,确定了最佳操作条件。对解决SO2

A Feasibility Study of Separating CH4/N2 by Adsorption

The separation between methane and nitrogen is an inevitable and important task in the C1 chemicaltechnology and the utilization of methane from coalbed, yet it is considered to be one of the tough tasks in thefield of separation. Pressure swing adsorption is a preferable technology if an adsorbent that allowing a largecoefficient of separation for the CH4/N2 system is available. The separation coefficients between CH4 and N2were obtained on analyzing the breakthrough curves measured experimentally with nine adsorbents. A technique ofmeasuring the temperature-pulse was incorporated in the experiments, and the reliability of the result was improved.Superactivated carbon with large surface area and plenty of micropores was shown to have the largest separationcoefficient and to be promising for the commercial utilization.

Enzymatic Hydrolysis of Cellulose with Different Crystallinities Studied by Means of SEC-MALLS

The reactions of exo-cellulase （cellobiohydrolase, CBH） and endo-cellulase （endoglucanase, EG） were investigated by analyzing the insoluble residues of microcrystalline cellulose （MCC） and filter paper cellulose （FPC） during enzymatic hydrolysis. Molecular parameters including molecular weight and its distribution, degree of polymerization, and radii of gyration were measured by size exclusion chromatography coupled with multi-angle laser light scattering. No significant change in MCC chains was found during the whole reaction period, indicating that CBH digestion follows a layer-by-layer solubilization manner. This reaction mode might be the major reason for slow enzymatic hydrolysis of cellulose. On the other hand, the degree of polymerization of FPC chains decreases rapidly in the initial reaction, indicating that EG digestion follows a random scission manner, which may create new ends for CBH easily. The slopes of the conformation plots for MCC and FPC increase gradually, indicating stronger chain stiffness of cellulose during hvdrolvsis

Synthesis of Enriched 10B Boric Acid of Nuclear Grade

An economic and effective method of preparing enriched 10B boric acid was established by chemical reactionof enriched 10BF3 and CaCO3. A process of boron trifluoride reacting with water was investigated under certainconditions. Calcium carbonate was selected to counteract hydrofluoric acid followed on. Some key operation factorswere investigated, such as temperature, reaction time and the ratio of CaCO3 to 10BF3. The results showed that the yieldof enriched 10B boric acid could reach 97. 2% and the purity was up to 94. 1% under the following conditions： the temperaturewas 50-60,℃, the reaction time was 28 h and the ratio of CaCO3 to 10BF3 was 4. In addition, after recrystallizationand titration analysis, the purity of the product could reach over 99. 2% from 94.1%.

Experimental Investigation of Single-phase Flow in Structured Packing by LDV

To date, many models have been developed to calculate the flow field in the structured packing by the computational fluid dynamics （CFD） technique, but little experimental work has been carried out to serve the vali-dation of flow simulation. In this work, the velocity profiles of single-phase flow in structured packing are measured at the Reynolds numbers of 20.0, 55.7 and 520.1, using the laser Doppler velocimetry （LDV）. The time-averaged and instantaneous velocities of three components are obtained simultaneously. The CFD simulation is also carried out to numerically predict the velocity distribution within the structured packing. Comparison shows that the flow pattern, velocity distribution and turbulent kinetic energy （for turbulent flow） on the horizontal plane predicted by CFD simulation are in good agreement with the LDV measured data. The values of the x-and z-velocity components are quantitatively well predicted over the plane in the center of the packing, but the predicted y-component is sig-nificantly smaller than the experimental data. It can be concluded that experimental measurement is important for further improvement of CFD model.

Facilitated Transport of CO2 Through Synthetic Polymeric Membranes

Two kinds of fixed carrier membrane materials containing secondary amine and carboxyl groups whichcan be used as carriers of CO2 were prepared. One was poly(N-vinyl-γ-sodium aminobutyrate)(PVSA), whichwas obtained through the hydrolysis of polyvinylpyrrolidone (PVP) synthesized with N-vinylpyrrolidone(NVP) byradical polymerization. The other was poly(N-vinyl-γ-sodium aminobutyrate-co-sodium acrylate)(VSA-SA), whichwas obtained through the hydrolysis of copolymer of N-vinylpyrrolidone and acrylamide(AAm) (NVP-AAm). Thecomposite membranes were developed with PVSA or VSA-SA as active layer and polysulfone (PS) as supportmembranes. The permeation rates of pure CO2 and CH4 gas as well as binary mixtures of CO2/CH4 throughthe composite membranes were measured. The results show that the composite membranes present better CO2permeation rates than other fixed carrier membranes do reported in literature. For example, at 26℃, 1330 Pa of CO2pressure, the PVSA/PS composite membrane displays a CO2 permeation rate of 5.95 × 10-7 cm3.cm-2.s-1.pa-1with CO2/CH4 ideal separation factor of 212.1. At 20℃, 6400Pa of CO2 pressure, the VSA-SA/PS compositemembrane displays a CO2 permeation rate of 4.24 × 10-8 cm3@cm-2.s-1.Pa-1 with CO2/CH4 ideal separationfactor of 429.7. The results with the gas mixtures are not as good as those obtained with pure gas because ofthe coupling effects between CO2 and CH4. The heat cross-linked membrane shows good separation factor due todensification of the polymer.

Recent advances on the membrane processes for CO_2 separation

Membrane separation technology has popularized rapidly and attracts much interest in gas industry as a promising sort of newly chemical separation unit operation. In this paper, recent advances on membrane processes for CO_2 separation are reviewed. The researches indicate that the optimization of operating process designs could improve the separation performance, reduce the energy consumption and decrease the cost of membrane separation systems. With the improvement of membrane materials recently,membrane processes are beginning to be competitive enough for CO_2 separation, especially for postcombustion CO_2 capture, biogas upgrading and natural gas carbon dioxide removal, compared with the traditional separation methods. We summarize the needs and most promising research directions for membrane processes for CO_2 separation in current and future membrane applications. As the time goes by, novel membrane materials developed according to the requirement proposed by process optimization with increased selectivity and/or permeance will accelerate the industrialization of membrane process in the near future. Based on the data collected in a pilot scale test, more effort could be made on the optimization of membrane separation processes. This work would open up a new horizon for CO_2 separation/Capture on Carbon Capture Utilization and Storage(CCUS).

Global Optimization for the Synthesis of Integrated Water Systems with Particle Swarm Optimization Algorithm

The problem of optimal synthesis of an integrated water system is addressed in this study, where water using processes and water treatment operations are combined into a single network such that the total cost of fresh water and wastewater treatment is globally minimized. A superstructure that incorporates all feasible design alterna- tives for wastewater treatment, reuse and recycle, is synthesized with a non-linear programming model. An evolutionary approach--an improved particle swarm optimization is proposed for optimizing such systems. Two simple examples are .Presented.to illustrate the global op.timization of inte.grated water networks using the proposed algorithm.

Recent advances on mixed matrix membranes for CO_2 separation

Recent advances on mixed matrix membrane for CO2 separation are reviewed in this paper. To improve CO2 separation performance of polymer membranes, mixed matrix membranes (MMMs) are developed. The concept of MMM is illustrated distinctly. Suitable polymer and inorganic or organic fillers for MMMs are summarized. Possible interface morphologies between polymer and filler, and the effect of interface morphologies on gas transport properties of MMMs are summarized. The methods to improve compatibility between polymer and filler are introduced. There are eight methods including silane coupling, Grignard treatment, incorporation of additive, grafting, in situ polymerization, polydopamine coating, particle fusion approach and polymer functionalization. To achieve higher productivity for industrial application, mixed matrix composite membranes are developed. The recent development on hollow fiber and flat mixed matrix composite membrane is reviewed in detail. Last, the future trend of MMM is forecasted.

Energy Recovery Device with a Fluid Switcher for Seawater Reverse Osmosis System

Energy recovery device （ERD） is an important part of the seawater reverse osmosis （SWRO） desalination system. There are principally two kinds of ERDs, the centrifugal type and the positive displacement （PD） type. The PD type is of extensive concern and is preferred in large-scale plants. In this article, an innovative fluid switcher was presented and a two-cylinder hydraulic energy recovery unit with a lab-scale fluid switcher was set up. Tap water was used as the working medium instead of the actual seawater and brine in SWRO desalination plants. Under steady state operating conditions, the experimental results were obtained on the variations of the pressure and flow rate to and from the energy recovery unit. The hydraulic recovery efficiency （En） of the energy recovery unit with the fluid switcher reached up to 76.83%.

Feature Extraction Method Based on Pseudo-Wigner-Ville Distribution for Rotational Machinery in Variable Operating Conditions

In the case of fault diagnosis for roller bearings, the conventional diagnosis approaches by using the time interval of energy impacts in time-frequency distribution or the pass-frequencies are based on the assumption that machinery operates under a constant rotational speed. However, when the rotational speed varies in the broader range, the pass-frequencies vary with the change of rotational speed and bearing faults cannot be identified by the interval of impacts. Researches related to automatic diagnosis for rotational machinery in variable operating conditions were quite few. A novel automatic feature extraction method is proposed based on a pseudo-Wigner-Ville distribution （PWVD） and an extraction of symptom parameter （SP）. An extraction method for instantaneous feature spectrum is presented using the relative crossing information （RCI） and sequential inference approach, by which the feature spectrum from time-frequency distribution can be automatically, sequentially extracted. The SPs are considered in the frequency domain using the extracted feature spectrum to identify among the conditions of a machine. A method to obtain the synthetic symptom parameter is also proposed by the least squares mapping （LSM） technique for increasing the diagnosis sensitivity of SP. Practical examples of diagnosis for bearings are given in order to verify the effectiveness of the proposed method. The verification results show that the features of bearing faults, such as the outer-race, inner-race and roller element defects have been effectively extracted, and the proposed method can be used for condition diagnosis of a machine under the variable rotational speed.

Modelling and Experimental Investigation of Humidification- Dehumidification Desalination Using a Carbon-Filled-Plastic Shell-Tube Column

The modelling and experimental investigation of a thermally coupled humidification-dehumidification desalination process using a carbon-filled-polypropylene shell-tube column are presented. A heat/mass transfer model is established to study the correlation among productivity, thermal efficiency, physicochemical parameters （gas/liquid phase temperature, heat/mass transfer coefficient, Reynolds number etc.）, and operating conditions （the temperature of feed water, the flow rates of external steam, feed water, and carrier air）; at the same time, the effects of operating conditions on the productivity and thermal eficiency of the column are investigated both theoretically and experimentally, which indicate that the optimum flow rates of external steam, feed water, and carder gas are 0.18, 60, and 10kg.h^-l, respectively, and the higher the feed water temperature （≤95℃） is, the greater the productivity and the thermal efficiency will be. Furthermore, performance comparison with the previous study shows that the condensate productivity of this carbon-filled-plastic column is not lower than that of the copper column, which demonstrates the practicability and feasibility of applying such a plastic column to the humidification-dehumidification desalination process.